[(2S,6S)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 616271
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1nc(sc1)C)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1csc(n1)C)cccc3
• InChI: InChI=1S/C17H20N2O2S/c1-12-18-13(8-22-12)6-19-7-15-14-4-2-3-5-16(14)21-11-17(15,9-19)10-20/h2-5,8,15,20H,6-7,9-11H2,1H3/t15-,17-/m1/s1
• InChIKey: VPLYPOWLYYDPAT-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7110598
• LogD (pH = 7.4): 0.9020346
• Log P: 1.2248834
• 摩尔折射率: 86.4562 cm^3
• 极化性: 33.637096 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -1.93
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3